N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C21H27N5O2S — CID 4724883

IUPACN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-3-27-19-12-7-11-18(20(19)28-16-17-9-5-4-6-10-17)15-22-13-8-14-29-21-23-24-25-26(21)2/h4-7,9-12,22H,3,8,13-16H2,1-2H3
InChIKeyVOGFNTBZDRTSFO-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.46
Rot. Bonds12

About N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 4724883) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID4724883
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-3-27-19-12-7-11-18(20(19)28-16-17-9-5-4-6-10-17)15-22-13-8-14-29-21-23-24-25-26(21)2/h4-7,9-12,22H,3,8,13-16H2,1-2H3
InChIKeyVOGFNTBZDRTSFO-UHFFFAOYSA-N
XLogP3.46
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4724402
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212634
N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212768
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17212523
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292759
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727571
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 4724883) is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is CCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccccc1.
What is the InChIKey of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is VOGFNTBZDRTSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-3-27-19-12-7-11-18(20(19)28-16-17-9-5-4-6-10-17)15-22-13-8-14-29-21-23-24-25-26(21)2/h4-7,9-12,22H,3,8,13-16H2,1-2H3.
What are the key properties of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 413.55 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 4724883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).